General Information of the Compound
| Compound ID |
CP0964618
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| Compound Name |
(3aR,4R,7S,7aR)-N-(1H-indazol-5-yl)-3-(5-(3-methoxyphenyl)pyridin-3-yl)-4,5,6,7-tetrahydro-4,7-methanobenzo[d]isoxazole-7a(3aH)-carboxamide
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| Structure |
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| Formula |
C28H25N5O3
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| Molecular Weight |
479.54
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| Canonical SMILES |
COc1cccc(-c2cncc(C3=NO[C@]4(C(=O)Nc5ccc6[nH]ncc6c5)[C@H]5CC[C@H](C5)[C@H]34)c2)c1
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| InChI |
InChI=1S/C28H25N5O3/c1-35-23-4-2-3-16(12-23)18-9-20(14-29-13-18)26-25-17-5-6-21(10-17)28(25,36-33-26)27(34)31-22-7-8-24-19(11-22)15-30-32-24/h2-4,7-9,11-15,17,21,25H,5-6,10H2,1H3,(H,30,32)(H,31,34)/t17-,21+,25-,28-/m1/s1
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| InChIKey |
XYLZVQAWPHNFIN-VVAOOJQESA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03119, Cytochrome P450 11B1, mitochondrial
Protein ID: PT03120, Cytochrome P450 11B2, mitochondrial